3,3-dimethylhexane-1-thiol;ethane

C10H24S — CID 166459390

IUPAC3,3-dimethylhexane-1-thiol;ethane
SMILESCC.CCCC(C)(C)CCS
InChIInChI=1S/C8H18S.C2H6/c1-4-5-8(2,3)6-7-9;1-2/h9H,4-7H2,1-3H3;1-2H3
InChIKeyIARCSLOYFXPOBY-UHFFFAOYSA-N
MW176.37 g/mol
LogP4.16
Rot. Bonds4

About 3,3-dimethylhexane-1-thiol;ethane

3,3-dimethylhexane-1-thiol;ethane (PubChem CID 166459390) has the molecular formula C10H24S and a molecular weight of 176.37 g/mol. Its IUPAC name is 3,3-dimethylhexane-1-thiol;ethane.

Molecular Properties

Compound Name3,3-dimethylhexane-1-thiol;ethane
PubChem CID166459390
Molecular FormulaC10H24S
Molecular Weight176.37 g/mol
Exact Mass176.16
IUPAC Name3,3-dimethylhexane-1-thiol;ethane
SMILESCC.CCCC(C)(C)CCS
InChIInChI=1S/C8H18S.C2H6/c1-4-5-8(2,3)6-7-9;1-2/h9H,4-7H2,1-3H3;1-2H3
InChIKeyIARCSLOYFXPOBY-UHFFFAOYSA-N
XLogP4.16
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.37
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3,3-dimethylhexane
CID 11233
CID 157271110
CID 157271110
ethane;2,2,4,4-tetramethylheptane
CID 143291913
2,2,7,7-tetramethyldecane
CID 57491596
N,N-diethyl-2,2-dimethylpentan-1-amine
CID 91350925
CID 123373948
CID 123373948
4,4-dimethylheptane;methane;4-methylheptane
CID 159758574
ethane;1,1,1-trifluoro-2,2-dimethylpentane
CID 157037370
2,2-dimethylpentane;ethane;propane
CID 156751345
6,6-dimethylnonylphosphane
CID 58051418
1-methoxy-2,2-dimethylpentane
CID 57120820
2,2-dimethylpentane;2,2-dimethylpropane;ethane;methane
CID 162070166

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylhexane-1-thiol;ethane?
The IUPAC name of 3,3-dimethylhexane-1-thiol;ethane (CID 166459390) is 3,3-dimethylhexane-1-thiol;ethane.
What is the SMILES notation for 3,3-dimethylhexane-1-thiol;ethane?
The canonical SMILES for 3,3-dimethylhexane-1-thiol;ethane is CC.CCCC(C)(C)CCS.
What is the InChIKey of 3,3-dimethylhexane-1-thiol;ethane?
The InChIKey is IARCSLOYFXPOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18S.C2H6/c1-4-5-8(2,3)6-7-9;1-2/h9H,4-7H2,1-3H3;1-2H3.
What are the key properties of 3,3-dimethylhexane-1-thiol;ethane?
3,3-dimethylhexane-1-thiol;ethane has a molecular weight of 176.37 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylhexane-1-thiol;ethane is sourced from PubChem (CID 166459390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).